6-Isoquinolinecarbonitrile, 3-chloro-
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Basic information
- CAS
1337880-36-0- Standard SMILES
N#Cc1ccc2cnc(Cl)cc2c1- InChIKey
WVJVFQMWNDYFRD-UHFFFAOYSA-N- Molecular formula
- C10H5ClN2
- Average molar mass
- 188.61 g/mol
- Monoisotopic mass
- 188.0141259
Names & identifiers
- Preferred name
- 6-Isoquinolinecarbonitrile, 3-chloro-
- IUPAC
- 3-chloroisoquinoline-6-carbonitrile
- English name
- 3-Chloro-6-cyanoisoquinoline, 3-Chloro-6-cyano-2-azanaphthalene
- Molecular formula
- C10H5ClN2
- Molecular weight
- 188.61
Names & synonyms
3-Chloroisoquinoline-6-carbonitrile1337880-36-0DTXSID1012879956-Isoquinolinecarbonitrile, 3-chloro-RefChem:543495DTXCID101718641813-515-83-Chloro-6-cyanoisoquinoline, 3-Chloro-6-cyano-2-azanaphthaleneSCHEMBL18987097MFCD22380171CS-04446863-Chloro-6-isoquinolinecarbonitrile
Database identifiers
- CAS
1337880-36-0- PubChem CID
- 75412019
- DTXSID
DTXSID101287995- EC Number
- 813-515-8
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- Topological polar surface area
- 36.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 232
Physicochemical properties
- Boiling point
- 377.8 · 377.8±22.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 0.18 · 0.18±0.38(Predicted)
- Appearance
- white solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- HS Code
- 2933499090 · 2933499090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933499090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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